N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H17FN4 — CID 107451095

IUPACN-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cccc(F)c1
InChIInChI=1S/C13H17FN4/c1-10(2)7-15-8-13-9-16-17-18(13)12-5-3-4-11(14)6-12/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyXKDIAAWGXABIPD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.15
Rot. Bonds5

About N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107451095) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107451095
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC NameN-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cnnn1-c1cccc(F)c1
InChIInChI=1S/C13H17FN4/c1-10(2)7-15-8-13-9-16-17-18(13)12-5-3-4-11(14)6-12/h3-6,9-10,15H,7-8H2,1-2H3
InChIKeyXKDIAAWGXABIPD-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(3-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451294
2-methyl-N-[[3-(2,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 107451591
N-[[3-(2,6-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451689
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(1-benzothiophen-5-yl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451670
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
N-[[5-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66442168
1-[3-(3-fluorophenyl)triazol-4-yl]-2-methylpropan-2-ol
CID 117167225
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
1-[3-(3-fluorophenyl)triazol-4-yl]ethanamine
CID 117167242
4-methyl-3-[5-[(2-methylpropylamino)methyl]triazol-1-yl]benzonitrile
CID 107451562

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107451095) is N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cnnn1-c1cccc(F)c1.
What is the InChIKey of N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is XKDIAAWGXABIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-10(2)7-15-8-13-9-16-17-18(13)12-5-3-4-11(14)6-12/h3-6,9-10,15H,7-8H2,1-2H3.
What are the key properties of N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 248.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107451095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).